[3-[9-[3-diphenylphosphanyl-5-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthrolin-2-yl]-5-(1,10-phenanthrolin-2-yl)phenyl]-diphenylphosphane

C72H46N6P2 — CID 118445509

IUPAC[3-[9-[3-diphenylphosphanyl-5-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthrolin-2-yl]-5-(1,10-phenanthrolin-2-yl)phenyl]-diphenylphosphane
SMILESc1ccc(P(c2ccccc2)c2cc(-c3ccc4ccc5cccnc5c4n3)cc(-c3ccc4ccc5ccc(-c6cc(-c7ccc8ccc9cccnc9c8n7)cc(P(c7ccccc7)c7ccccc7)c6)nc5c4n3)c2)cc1
InChIInChI=1S/C72H46N6P2/c1-5-17-57(18-6-1)79(58-19-7-2-8-20-58)61-43-53(63-35-31-49-27-25-47-15-13-39-73-67(47)69(49)75-63)41-55(45-61)65-37-33-51-29-30-52-34-38-66(78-72(52)71(51)77-65)56-42-54(64-36-32-50-28-26-48-16-14-40-74-68(48)70(50)76-64)44-62(46-56)80(59-21-9-3-10-22-59)60-23-11-4-12-24-60/h1-46H
InChIKeyIRECHLVOIUZQFV-UHFFFAOYSA-N
MW1057.15 g/mol
LogP15.16
Rot. Bonds10

About [3-[9-[3-diphenylphosphanyl-5-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthrolin-2-yl]-5-(1,10-phenanthrolin-2-yl)phenyl]-diphenylphosphane

[3-[9-[3-diphenylphosphanyl-5-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthrolin-2-yl]-5-(1,10-phenanthrolin-2-yl)phenyl]-diphenylphosphane (PubChem CID 118445509) has the molecular formula C72H46N6P2 and a molecular weight of 1057.15 g/mol. Its IUPAC name is [3-[9-[3-diphenylphosphanyl-5-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthrolin-2-yl]-5-(1,10-phenanthrolin-2-yl)phenyl]-diphenylphosphane.

Molecular Properties

Compound Name[3-[9-[3-diphenylphosphanyl-5-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthrolin-2-yl]-5-(1,10-phenanthrolin-2-yl)phenyl]-diphenylphosphane
PubChem CID118445509
Molecular FormulaC72H46N6P2
Molecular Weight1057.15 g/mol
Exact Mass1056.33
IUPAC Name[3-[9-[3-diphenylphosphanyl-5-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthrolin-2-yl]-5-(1,10-phenanthrolin-2-yl)phenyl]-diphenylphosphane
SMILESc1ccc(P(c2ccccc2)c2cc(-c3ccc4ccc5cccnc5c4n3)cc(-c3ccc4ccc5ccc(-c6cc(-c7ccc8ccc9cccnc9c8n7)cc(P(c7ccccc7)c7ccccc7)c6)nc5c4n3)c2)cc1
InChIInChI=1S/C72H46N6P2/c1-5-17-57(18-6-1)79(58-19-7-2-8-20-58)61-43-53(63-35-31-49-27-25-47-15-13-39-73-67(47)69(49)75-63)41-55(45-61)65-37-33-51-29-30-52-34-38-66(78-72(52)71(51)77-65)56-42-54(64-36-32-50-28-26-48-16-14-40-74-68(48)70(50)76-64)44-62(46-56)80(59-21-9-3-10-22-59)60-23-11-4-12-24-60/h1-46H
InChIKeyIRECHLVOIUZQFV-UHFFFAOYSA-N
XLogP15.16
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001057.15
LogP ≤ 515.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[9-[3-diphenylphosphanyl-5-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthrolin-2-yl]-5-(1,10-phenanthrolin-2-yl)phenyl]-diphenylphosphane?
The IUPAC name of [3-[9-[3-diphenylphosphanyl-5-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthrolin-2-yl]-5-(1,10-phenanthrolin-2-yl)phenyl]-diphenylphosphane (CID 118445509) is [3-[9-[3-diphenylphosphanyl-5-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthrolin-2-yl]-5-(1,10-phenanthrolin-2-yl)phenyl]-diphenylphosphane.
What is the SMILES notation for [3-[9-[3-diphenylphosphanyl-5-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthrolin-2-yl]-5-(1,10-phenanthrolin-2-yl)phenyl]-diphenylphosphane?
The canonical SMILES for [3-[9-[3-diphenylphosphanyl-5-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthrolin-2-yl]-5-(1,10-phenanthrolin-2-yl)phenyl]-diphenylphosphane is c1ccc(P(c2ccccc2)c2cc(-c3ccc4ccc5cccnc5c4n3)cc(-c3ccc4ccc5ccc(-c6cc(-c7ccc8ccc9cccnc9c8n7)cc(P(c7ccccc7)c7ccccc7)c6)nc5c4n3)c2)cc1.
What is the InChIKey of [3-[9-[3-diphenylphosphanyl-5-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthrolin-2-yl]-5-(1,10-phenanthrolin-2-yl)phenyl]-diphenylphosphane?
The InChIKey is IRECHLVOIUZQFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H46N6P2/c1-5-17-57(18-6-1)79(58-19-7-2-8-20-58)61-43-53(63-35-31-49-27-25-47-15-13-39-73-67(47)69(49)75-63)41-55(45-61)65-37-33-51-29-30-52-34-38-66(78-72(52)71(51)77-65)56-42-54(64-36-32-50-28-26-48-16-14-40-74-68(48)70(50)76-64)44-62(46-56)80(59-21-9-3-10-22-59)60-23-11-4-12-24-60/h1-46H.
What are the key properties of [3-[9-[3-diphenylphosphanyl-5-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthrolin-2-yl]-5-(1,10-phenanthrolin-2-yl)phenyl]-diphenylphosphane?
[3-[9-[3-diphenylphosphanyl-5-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthrolin-2-yl]-5-(1,10-phenanthrolin-2-yl)phenyl]-diphenylphosphane has a molecular weight of 1057.15 g/mol, XLogP of 15.16, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[9-[3-diphenylphosphanyl-5-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthrolin-2-yl]-5-(1,10-phenanthrolin-2-yl)phenyl]-diphenylphosphane is sourced from PubChem (CID 118445509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).